N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide

C11H16N2O6S — CID 115776367

IUPACN-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C(C)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O6S/c1-8(7-14)12(2)20(17,18)11-5-4-9(19-3)6-10(11)13(15)16/h4-6,8,14H,7H2,1-3H3
InChIKeyGUCLPNAPKSVIDD-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.60
Rot. Bonds6

About N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide

N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 115776367) has the molecular formula C11H16N2O6S and a molecular weight of 304.32 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
PubChem CID115776367
Molecular FormulaC11H16N2O6S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC NameN-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C(C)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O6S/c1-8(7-14)12(2)20(17,18)11-5-4-9(19-3)6-10(11)13(15)16/h4-6,8,14H,7H2,1-3H3
InChIKeyGUCLPNAPKSVIDD-UHFFFAOYSA-N
XLogP0.60
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
4-methoxy-N-methyl-2-nitro-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 55512730
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide
CID 79245918
N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 115776368
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 31066402
N-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide
CID 31066498
4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994519
4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 31070036
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
4-ethoxy-N,N-dimethyl-2-nitrobenzenesulfonamide
CID 117059190
N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 55556018
N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43501926

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide (CID 115776367) is N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C(C)CO)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is GUCLPNAPKSVIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S/c1-8(7-14)12(2)20(17,18)11-5-4-9(19-3)6-10(11)13(15)16/h4-6,8,14H,7H2,1-3H3.
What are the key properties of N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide?
N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 304.32 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115776367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).